GENERAL INFO

Title: 000132464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 2 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -798.668550358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5543 0.7347 -1.8359 2.5152

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6340 -113.0374 -98.4421 22.3446 2.9646 -5.9950

JOB |

Energies

Energy Value Units
SCF Done: -798.668549354 Eh
Zero-point correction 0.222212 Eh
Thermal correction to Energy 0.237917 Eh
Thermal correction to Enthalpy 0.238861 Eh
Thermal correction to Gibbs Free Energy 0.178341 Eh
Sum of electronic and zero-point Energies -798.446337 Eh
Sum of electronic and thermal Energies -798.430632 Eh
Sum of electronic and thermal Enthalpies -798.429688 Eh
Sum of electronic and thermal Free Energies -798.490208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5733 0.6552 1.8497 2.5151

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8946 -114.9070 -98.6425 -20.7448 2.5196 5.8988

Report data Creative Commons License
This HTML file Creative Commons License